3D structure for (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol (DB02408)

448219
  -OEChem-10051719543D

36 36  0     1  0  0  0  0  0999 V2000
    0.2172    1.3302   -1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.6559    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.3874   -0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.2943    1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.7418    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740   -2.0580    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.7877   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    0.9417    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.3335   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.3896    0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3183    0.8435   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -0.0522    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.4740   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -2.2877   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.4164    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -2.7152   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -2.5717    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.4459   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.5935   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.0761    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.6739   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    1.0207    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.6092   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    0.9044   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    1.8586    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.0774    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    0.4138   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.4107    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.1795    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.9862   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4426   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.6086   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    3.1730    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -3.3014   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -1.8315   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -2.3631    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYBDGNNJGBFOBQ-VIFPVBQESA-N/SDF?record_type=3d

> <SMILES>
[H][C@](N)(CCCC)C(O)(O)CNC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
AYBDGNNJGBFOBQ-VIFPVBQESA-N

> <FORMULA>
C10H22N2O2

> <MOLECULAR_WEIGHT>
202.2939

> <EXACT_MASS>
202.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6562198514699964

> <JCHEM_AVERAGE_POLARIZABILITY>
23.673797531840464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.4839180223333342

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.016526148666228

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.147594118125845

> <JCHEM_PKA_STRONGEST_BASIC>
9.077659215400216

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
55.428999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol (DB02408)

Structure for (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol (DB02408)